MMsINC Database Search


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MMsINC code: MMs01491599

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C16H21NO3/c18-15(17-14-10-6-1-2-7-11-14)12-20-16(19)13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.109 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.92554	SlogP: 2.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0358202	Sterimol/B1: 3.11525	Sterimol/B2: 3.20046	Sterimol/B3: 3.69559
Sterimol/B4: 5.2733	Sterimol/L: 17.5098

Surface and Volume Properties
Accessible surface: 543.458	Positive charged surface: 358.355	Negative charged surface: 185.102	Volume: 277.25
Hydrophobic surface: 461.125	Hydrophilic surface: 82.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.